CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190959 (104831)

Formula C₁₆H₁₂O₈

MW 332.27

InChIKey QPQRGIHXJVTGCW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.5192

PSA 141.36

MR 80.6243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.76912

PM7_Total_Energy_ev -4489.5477

PM7_Electronic_Energy_ev -31344.80608

PM7_Dipole_Debye 3.09165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 307.56

PM7_COSMO_Volue_cubic_ang 350.78

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.800992975615794

OPENEYE_Name 2-(2,6-dihydroxy-4-methoxycarbonyl-benzoyl)-3-hydroxy-benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC)O)C(=O)O

Canonical_SMILES COC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O

InChI 1/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,10,11,12,8,9,13,14,15,20,21,22,17,18,23,19,24/E:(5,6)(10,11)(18,19)(21,22)/F:16,1,2,3,4,5,7,6,10,11,12,8,9,13,14,15,20,21,22,17,23,18,19,24/E:(5,6)(10,11)(18,19)/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d6;;d3s8;s4d9;d5s9;s8s9;s6;s7;;d13;d14;d15;s10;s11;s12;s14;s15s16;s1;s2;s3;s4;s5;s16;s16;s16;s20;s21;s22;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2673,5.6207,0;1.5322,5.6309,0;.8675,.4975,0;2.4056,6.1283,0;.8675,1.5027,0;2.3908,4.1232,0;0,2.0104,0;3.2643,4.6207,0;1.5203,4.6258,0;2.3856,2.3732,0;1.7328,-.0038,0;2.413,7.1283,0;1.558,8.6346,0;3.2502,1.8707,0;1.7313,-1.0038,0;3.2827,7.6219,0;0,3.0104,0;4.1281,4.1168,0;.6513,4.1309,0;2.5995,.495,0;1.5507,7.6346,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7017,5.8681,0;1.1014,5.8847,0;1.058,8.6383,0;2.058,8.6309,0;1.5617,9.1346,0;-.433,3.2604,0;4.1258,3.6168,0;.2198,4.3835,0;3.0322,.2444,0;

Duplicates ChEBI190959

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.sdf

Formula	C₁₆H₁₂O₈
MW	332.27
InChIKey	QPQRGIHXJVTGCW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.5192
PSA	141.36
MR	80.6243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.76912
PM7_Total_Energy_ev	-4489.5477
PM7_Electronic_Energy_ev	-31344.80608
PM7_Dipole_Debye	3.09165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	307.56
PM7_COSMO_Volue_cubic_ang	350.78
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.800992975615794
OPENEYE_Name	2-(2,6-dihydroxy-4-methoxycarbonyl-benzoyl)-3-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC)O)C(=O)O
Canonical_SMILES	COC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O
InChI	1/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H12O8/c1-24-16(23)7-5-10(18)13(11(19)6-7)14(20)12-8(15(21)22)3-2-4-9(12)17/h2-6,17-19H,1H3,(H,21,22)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,10,11,12,8,9,13,14,15,20,21,22,17,18,23,19,24/E:(5,6)(10,11)(18,19)(21,22)/F:16,1,2,3,4,5,7,6,10,11,12,8,9,13,14,15,20,21,22,17,23,18,19,24/E:(5,6)(10,11)(18,19)/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d6;;d3s8;s4d9;d5s9;s8s9;s6;s7;;d13;d14;d15;s10;s11;s12;s14;s15s16;s1;s2;s3;s4;s5;s16;s16;s16;s20;s21;s22;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.2673,5.6207,0;1.5322,5.6309,0;.8675,.4975,0;2.4056,6.1283,0;.8675,1.5027,0;2.3908,4.1232,0;0,2.0104,0;3.2643,4.6207,0;1.5203,4.6258,0;2.3856,2.3732,0;1.7328,-.0038,0;2.413,7.1283,0;1.558,8.6346,0;3.2502,1.8707,0;1.7313,-1.0038,0;3.2827,7.6219,0;0,3.0104,0;4.1281,4.1168,0;.6513,4.1309,0;2.5995,.495,0;1.5507,7.6346,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.7017,5.8681,0;1.1014,5.8847,0;1.058,8.6383,0;2.058,8.6309,0;1.5617,9.1346,0;-.433,3.2604,0;4.1258,3.6168,0;.2198,4.3835,0;3.0322,.2444,0;
Duplicates	ChEBI190959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190959.sdf